[(5E)-2,3,4-triacetyloxy-5-[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]pentyl] acetate

C21H24N4O9 — CID 135485009

IUPAC[(5E)-2,3,4-triacetyloxy-5-[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]pentyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(/C=N/Nc1nc2ccccc2c(=O)[nH]1)OC(C)=O
InChIInChI=1S/C21H24N4O9/c1-11(26)31-10-18(33-13(3)28)19(34-14(4)29)17(32-12(2)27)9-22-25-21-23-16-8-6-5-7-15(16)20(30)24-21/h5-9,17-19H,10H2,1-4H3,(H2,23,24,25,30)/b22-9+
InChIKeyFENOOCYBEBBYIR-LSFURLLWSA-N
MW476.44 g/mol
LogP0.68
Rot. Bonds10

About [(5E)-2,3,4-triacetyloxy-5-[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]pentyl] acetate

[(5E)-2,3,4-triacetyloxy-5-[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]pentyl] acetate (PubChem CID 135485009) has the molecular formula C21H24N4O9 and a molecular weight of 476.44 g/mol. Its IUPAC name is [(5E)-2,3,4-triacetyloxy-5-[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]pentyl] acetate.

Molecular Properties

Compound Name[(5E)-2,3,4-triacetyloxy-5-[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]pentyl] acetate
PubChem CID135485009
Molecular FormulaC21H24N4O9
Molecular Weight476.44 g/mol
Exact Mass476.15
IUPAC Name[(5E)-2,3,4-triacetyloxy-5-[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]pentyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(/C=N/Nc1nc2ccccc2c(=O)[nH]1)OC(C)=O
InChIInChI=1S/C21H24N4O9/c1-11(26)31-10-18(33-13(3)28)19(34-14(4)29)17(32-12(2)27)9-22-25-21-23-16-8-6-5-7-15(16)20(30)24-21/h5-9,17-19H,10H2,1-4H3,(H2,23,24,25,30)/b22-9+
InChIKeyFENOOCYBEBBYIR-LSFURLLWSA-N
XLogP0.68
TPSA175.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.44
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2,3,4-triacetyloxy-5,6-bis[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]hexyl] acetate
CID 135416120
[(5E,6Z)-2,3,4-triacetyloxy-5,6-bis[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]hexyl] acetate
CID 135505154
[(2R,3R,4R,5S,6E)-6-[acetyl-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinylidene]-2,3,4,5-tetraacetyloxyhexyl] acetate
CID 11734780
2-[(2Z)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 135433330
[(Z,2S,3R,4R)-2,3,4-triacetyloxy-6-phenyldiazenylhex-5-enyl] acetate
CID 98575148
[(6E)-2,3,4,5-tetraacetyloxy-6-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]hexyl] acetate
CID 45272912
[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(5-oxo-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)pentyl] acetate
CID 135542714
2-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 135697070
[(2R,3R,4S,5E)-2,3,4-triacetyloxy-5-[[2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]acetyl]hydrazinylidene]pentyl] acetate
CID 71733238
2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 137030483
2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 135719981
(2,3,4-triacetyloxy-4-quinoxalin-2-ylbutyl) acetate
CID 14887016

Frequently Asked Questions

What is the IUPAC name of [(5E)-2,3,4-triacetyloxy-5-[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]pentyl] acetate?
The IUPAC name of [(5E)-2,3,4-triacetyloxy-5-[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]pentyl] acetate (CID 135485009) is [(5E)-2,3,4-triacetyloxy-5-[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]pentyl] acetate.
What is the SMILES notation for [(5E)-2,3,4-triacetyloxy-5-[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]pentyl] acetate?
The canonical SMILES for [(5E)-2,3,4-triacetyloxy-5-[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]pentyl] acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(/C=N/Nc1nc2ccccc2c(=O)[nH]1)OC(C)=O.
What is the InChIKey of [(5E)-2,3,4-triacetyloxy-5-[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]pentyl] acetate?
The InChIKey is FENOOCYBEBBYIR-LSFURLLWSA-N. The full InChI is InChI=1S/C21H24N4O9/c1-11(26)31-10-18(33-13(3)28)19(34-14(4)29)17(32-12(2)27)9-22-25-21-23-16-8-6-5-7-15(16)20(30)24-21/h5-9,17-19H,10H2,1-4H3,(H2,23,24,25,30)/b22-9+.
What are the key properties of [(5E)-2,3,4-triacetyloxy-5-[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]pentyl] acetate?
[(5E)-2,3,4-triacetyloxy-5-[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]pentyl] acetate has a molecular weight of 476.44 g/mol, XLogP of 0.68, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-2,3,4-triacetyloxy-5-[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]pentyl] acetate is sourced from PubChem (CID 135485009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).